The crystal structure of new compound Ba3BPO7 was determined by ab initio method from high-resolution conventional X-ray powder diffraction data. The Rietveld refinement converged to R-p = 5.92%, R-wp = 8.87%, R-exp = 5.00% with the following details: Hexagonal, space group P6(3)mc, a = 5.4898 (1) Angstrom, c = 14.7551 (1) Angstrom, Z = 2. The basic unit of the structure is the [BaO10]-[BO3]-[PO4] polar polyhedra-chain composed of Ba1-B-P-O cluster. These chains, running along c-axis, stack in a HCP mode to build the whole structure wish triangular prism channels. The channels are parallel to c-axis too, in which Ba2 and Ba3 are located. (C) 2004 Elsevier Inc. All rights reserved.
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